3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile

C13H17BrN2 — CID 81360191

IUPAC3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile
SMILESCCC(CC#N)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2/c1-3-13(8-9-15)16-10(2)11-4-6-12(14)7-5-11/h4-7,10,13,16H,3,8H2,1-2H3/t10-,13?/m1/s1
InChIKeyOAEBAXFGVIVVQU-VUUHIHSGSA-N
MW281.20 g/mol
LogP3.79
Rot. Bonds5

About 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile

3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile (PubChem CID 81360191) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile.

Molecular Properties

Compound Name3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile
PubChem CID81360191
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile
SMILESCCC(CC#N)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2/c1-3-13(8-9-15)16-10(2)11-4-6-12(14)7-5-11/h4-7,10,13,16H,3,8H2,1-2H3/t10-,13?/m1/s1
InChIKeyOAEBAXFGVIVVQU-VUUHIHSGSA-N
XLogP3.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-butylphenyl)ethylamino]pentanenitrile
CID 62648001
N-[1-(4-bromophenyl)ethyl]hexan-3-amine
CID 63476564
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile
CID 62646051
3-(4-bromoanilino)pentanenitrile
CID 43368613
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentanenitrile
CID 81383586
3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile
CID 62647469
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine
CID 81354706
3-[[(1R)-1-pyridin-3-ylethyl]amino]pentanenitrile
CID 81405126
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
N-[1-(4-bromophenyl)ethyl]-2-methylpentan-3-amine
CID 61468699
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
3-[1-(4-ethylphenyl)propylamino]pentanenitrile
CID 62648007

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile?
The IUPAC name of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile (CID 81360191) is 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile.
What is the SMILES notation for 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile?
The canonical SMILES for 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile is CCC(CC#N)N[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile?
The InChIKey is OAEBAXFGVIVVQU-VUUHIHSGSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-3-13(8-9-15)16-10(2)11-4-6-12(14)7-5-11/h4-7,10,13,16H,3,8H2,1-2H3/t10-,13?/m1/s1.
What are the key properties of 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile?
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile has a molecular weight of 281.20 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile is sourced from PubChem (CID 81360191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).